ITCMDBv1
IngredientID 16662

Demissine

C50H83NO20

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Target: 4Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16662
Core Entity Id
21690
Source Entity Count
1
Preferred Name
Demissine
Name En
Pubchem Id
118701441
Smiles Canonical
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C
Molecular Formula
C50H83NO20
Molecular Weight
1018.2010
Inchikey
KWRYHKRVKRBBBU-RDQTZTQHSA-N
Inchi
InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1
Isomeric Smiles
C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C
Cas Id
6077-69-6
Ob Score
10.7068
Mol Logp
-2.3292
Num H Donors
12
Num H Acceptors
21
Num Rotatable Bonds
11
Drug Likeness
0.0970
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Demissine_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Demissine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Demissine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Demissine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demissine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Demissine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demissine_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Demissine_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Demissine_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demissine_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6077-69-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6077-69-6
Role
alias
Source
HERB_v2
Preferred
No
Name
C10803
Role
alias
Source
HERB_v2
Preferred
No
Name
C10803
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4399
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4399
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q3043488
Role
alias
Source
HERB_v2
Preferred
No
Name
Q3043488
Role
alias
Source
itcmdb_public
Preferred
No
Name
demissine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Demissine_Qt6077-69-6C10803CHEBI:4399Q3043488

Cross References

Trusted external identifiers retained for this final record.

Cas
6077-69-6
Herb
HBIN023269HBIN023270
Tcmid
5103
Tcmsp
MOL003379MOL003380
Sym Map
SMIT05459SMIT05460SMIT14984
Tcm Id
1991822365223665043
Pub Chem
1187014411192234429754486606
Tcmbank
TCMBANKIN012470TCMBANKIN031908
Etcm Ingredient
Demissine
Itcmdb Generated
ITX-INGREDIENT-F5D7F209B70C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1
Mol Wt
1018.201000000001
Cas Id
6077-69-6
Smiles
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C
Mol Log P
-2.329199999999983
Version
v1,v2
In Ch Ikey
KWRYHKRVKRBBBU-RDQTZTQHSA-N
Ob Score
10.7068076410.70680810.70716.02064516.0206451116.021
Suppress
01
Num Hdonors
12
Drug Likeness
0.097
Num Hacceptors
21
Isomeric Smiles
C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C
Molecule Weight
1018.34399.73
Canonical Smiles
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C
Herb Alias Names
C108036077-69-6CHEBI:4399Q3043488
Molecular Weight
1017.550
Molecular Weight
1018.19
Molecule Formula
C50H83NO20
Molecular Formula
C50H83NO20
Molecular Formula
C50H83NO20
Molecular Formula
C50H83NO20
Num Rotatable Bonds
11
Link Ingredient Id
5459.0
Fda Maximum Daily Dose (Fdamdd)
0.820
Quantitative Estimate Of Drug Likeness（Qed）
0.097